General Information of the Compound
| Compound ID |
CP0543980
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[2-[6-[10-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]decylamino]-6-oxohexyl]-3,3-dimethylisoindol-2-ium-1-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C60H82F9N9O11S2
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| Molecular Weight |
1340.484
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCCCCCCCCCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)c2ccccc2C1(C)C
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| InChI |
InChI=1S/C54H79N9O5S2.3C2HF3O2/c1-41-47(69-51(56)60-41)32-26-37-58-50(55)61-52(65)59-36-22-11-9-7-6-8-10-21-35-57-49(64)34-16-13-23-39-63-45(42-27-17-18-28-43(42)54(63,4)5)30-14-12-15-33-48-53(2,3)44-29-19-20-31-46(44)62(48)38-24-25-40-70(66,67)68;3*3-2(4,5)1(6)7/h12,14-15,17-20,27-31,33H,6-11,13,16,21-26,32,34-40H2,1-5H3,(H7-,55,56,57,58,59,60,61,64,65,66,67,68);3*(H,6,7)
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| InChIKey |
VJWNPRMPVLCACK-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound